3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one
PubChem CID: 71579376
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| Compound Synonyms | Gramniphenol C, CHEMBL2333777, 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJRLGZIVEMDILD-SFHVURJKSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.007 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.811 |
| Compound Name | 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8976572615384617 |
| Inchi | InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)O[C@@H](C=C2)C3=C(C(=C(C=C3)O)C(=O)CCO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundina Gramnifolia (Plant) Rel Props:Source_db:cmaup_ingredients